GFN1-xTB computed atomic structures as described in Table S3 and S4.

cusin-ctf1.2-b1.cif
cusin-ctf1.2-b2.cif
cusin-ctf1.2-h.cif
cusin-ctf3-b1.cif
cusin-ctf3-b2.cif
cusin-ctf3-h.cif
incu-ctf1.2-b1.cif
incu-ctf1.2-b2.cif
incu-ctf1.2-h.cif
s-ctf1.2-b1.cif
s-ctf1.2-b2.cif
s-ctf1.2-h.cif
 
###-ctfyy-xx.cif stands for a CuInS2 quantum dot of 2.5nm that interacts with a ###(if ###=cusin means Cu/In/S-terminated, if ###=incu means In/Cu-terminated or ###=s means S-terminated) facet with a CTF of yy (yy=1.2, 3)nm pore at site xx, (xx=bridge site 1, b1; bridge site 2, b2 or hollow site h)
